MMsINC Database Search


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MMsINC code: MMs01521449

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1NC(=O)COc1ccccc1C#N

InChI:

InChI=1/C15H10Cl2N2O2/c16-11-5-6-13(12(17)7-11)19-15(20)9-21-14-4-2-1-3-10(14)8-18/h1-7H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6566 kcal/mol

Physical Properties
Molecular Weight: 321.163 g/mol	logS: -5.2512	SlogP: 3.88258	Reactive groups: 0

Topological Properties
Globularity: 0.0139662	Sterimol/B1: 2.66281	Sterimol/B2: 2.87572	Sterimol/B3: 4.45078
Sterimol/B4: 6.011	Sterimol/L: 17.4995

Surface and Volume Properties
Accessible surface: 549.49	Positive charged surface: 233.414	Negative charged surface: 316.077	Volume: 273.5
Hydrophobic surface: 431.959	Hydrophilic surface: 117.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.